N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

C20H25FN6O4S — CID 122669352

IUPACN-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(O)(O)C34CC4)c2)c(C)n1
InChIInChI=1S/C20H25FN6O4S/c1-11-16(23-10-15(24-11)31-4)17(28)25-12-5-6-14(21)13(9-12)19(2)20(7-8-20)32(29,30)27(3)18(22)26-19/h5-6,9-10,29-30H,7-8H2,1-4H3,(H2,22,26)(H,25,28)/t19-/m1/s1
InChIKeyOHOAGSSQULAMNJ-LJQANCHMSA-N
MW464.52 g/mol
LogP2.86
Rot. Bonds4

About N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide

N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (PubChem CID 122669352) has the molecular formula C20H25FN6O4S and a molecular weight of 464.52 g/mol. Its IUPAC name is N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
PubChem CID122669352
Molecular FormulaC20H25FN6O4S
Molecular Weight464.52 g/mol
Exact Mass464.16
IUPAC NameN-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
SMILESCOc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(O)(O)C34CC4)c2)c(C)n1
InChIInChI=1S/C20H25FN6O4S/c1-11-16(23-10-15(24-11)31-4)17(28)25-12-5-6-14(21)13(9-12)19(2)20(7-8-20)32(29,30)27(3)18(22)26-19/h5-6,9-10,29-30H,7-8H2,1-4H3,(H2,22,26)(H,25,28)/t19-/m1/s1
InChIKeyOHOAGSSQULAMNJ-LJQANCHMSA-N
XLogP2.86
TPSA146.19 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 52.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide with MolForge

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Related Compounds

N-[3-[(2R,5S)-6-amino-3,3,5-trifluoro-2,5-dimethyl-4H-pyridin-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 118307959
N-[3-(6-amino-2,4,7,7-tetramethyl-1,1-dioxo-3H-1,2,5-thiadiazepin-4-yl)-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 123402525
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-2,5-dimethyl-1,3-oxazole-4-carboxamide
CID 118190073
N-[3-[(1S,2R,5R)-4-amino-6-formyl-2,5-dimethyl-8-oxo-8λ4-thia-3-azabicyclo[3.2.1]oct-3-en-2-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide
CID 144786096
N-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 118190070
N-[3-(6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl)-4-fluorophenyl]-1,2,5-thiadiazole-3-carboxamide
CID 123827943
N-[3-[(3R)-5-amino-1,1-dihydroxy-3,9-dimethyl-1λ4-thia-4,9-diazaspiro[5.5]undec-4-en-3-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 118661953
N-[3-[(4aR)-3-amino-2-methyl-1,1-dioxo-5,6,8,8a-tetrahydropyrano[4,3-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 89036616
N-[3-[(5S,10S)-8-amino-2-cyclopropylsulfonyl-7,10-dimethyl-6,6-dioxo-6λ6-thia-2,7,9-triazaspiro[4.5]dec-8-en-10-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
CID 137468741
N-[3-[(2S)-6-amino-2,5,5-trimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-methoxypyrazine-2-carboxamide
CID 140946078
N-[3-[(4aS,7S,7aR)-3-amino-2,7-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenyl]-3-fluoro-5-methoxypyridine-2-carboxamide
CID 71468495
2-[3-[(8R)-6-amino-5,8-dimethyl-4,4-dioxo-4λ6-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-1-(5-methoxy-3-methyl-2-pyridinyl)ethanone
CID 161082093

Frequently Asked Questions

What is the IUPAC name of N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The IUPAC name of N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide (CID 122669352) is N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide.
What is the SMILES notation for N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The canonical SMILES for N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)N(C)S(O)(O)C34CC4)c2)c(C)n1.
What is the InChIKey of N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
The InChIKey is OHOAGSSQULAMNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C20H25FN6O4S/c1-11-16(23-10-15(24-11)31-4)17(28)25-12-5-6-14(21)13(9-12)19(2)20(7-8-20)32(29,30)27(3)18(22)26-19/h5-6,9-10,29-30H,7-8H2,1-4H3,(H2,22,26)(H,25,28)/t19-/m1/s1.
What are the key properties of N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide?
N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide has a molecular weight of 464.52 g/mol, XLogP of 2.86, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(8R)-6-amino-4,4-dihydroxy-5,8-dimethyl-4λ4-thia-5,7-diazaspiro[2.5]oct-6-en-8-yl]-4-fluorophenyl]-5-methoxy-3-methylpyrazine-2-carboxamide is sourced from PubChem (CID 122669352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).